7-(4-methoxy-2-methylbenzoyl)-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 456625
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)c1c(cc(cc1)OC)C)CC2
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C21H20N4O3/c1-13-10-15(28-2)5-6-16(13)21(27)25-9-7-17-18(12-25)23-19(24-20(17)26)14-4-3-8-22-11-14/h3-6,8,10-11H,7,9,12H2,1-2H3,(H,23,24,26)
• InChIKey: YOFNHPPUNRCQBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-methoxy-2-methylbenzoyl)-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(4-methoxy-2-methylbenzoyl)-2-(pyridin-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(4-methoxy-2-methylbenzoyl)-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.951107
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3483143
• LogD (pH = 7.4): 1.3394917
• Log P: 1.3501638
• 摩尔折射率: 106.0245 cm^3
• 极化性: 39.26938 Å^3
• 极化表面积: 83.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.71
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 3